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Clustering with <strong>CHARMM</strong>, example<br />
correl maxtimesteps 5000 maxseries 150 maxatoms 750<br />
enter s30 dihe pept 30 n pept 30 ca pept 30 c pept 31 n<br />
enter s41 dihe pept 41 n pept 41 ca pept 41 c pept 42 n<br />
enter f42 dihe pept 41 c pept 42 n pept 42 ca pept 42 c<br />
traj firstu 62 nunit 3<br />
! COMBINE TIME SERIES PRIOR TO CLUSTERING<br />
edit s30 veccod 3<br />
cluster s30 angle radius 30.0<br />
end<br />
MMTSB/CTBP Summer Workshop<br />
© Lennart Nilsson , 2006.
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